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Energy-consistent pseudopotentials and correlation consistent basis sets for the elements Hf–Pt
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10.1063/1.3119665
/content/aip/journal/jcp/130/16/10.1063/1.3119665
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/16/10.1063/1.3119665

Figures

Image of FIG. 1.
FIG. 1.

The convergence of the excitation energy for the atomic excitation from CCSD(T) calculations using the series of basis sets with the electrons correlated. In addition, the differences between all-electron (DKH3) and PP results at the aug-cc-pwCVTZ level are shown.

Tables

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Table I.

Parameters (in atomic units) of the PPs for Hf through W.

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Table II.

Parameters (in atomic units) of the PPs for Re through Pt.

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Table III.

Accuracy of the PP fit: maximum absolute deviations of the PP results from the all-electron valence-energy differences, with root mean square deviations given in parentheses (all in eV).

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Table IV.

Accuracy of the PP fit: mean absolute errors of orbital energies, , and radial orbital expectation values, and (in percent).

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Table V.

Neutral atom states (cation ground states in parentheses and anion ground states in square brackets) used in the basis set optimizations and calculations of the present work with their corresponding electronic configurations. Note that refers to the total number of valence electrons ( and ).

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Table VI.

Calculated atomic IPs compared to their experimental values. All values are in kcal/mol.

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Table VII.

Calculated atomic EAs compared to their experimental values (see footnotes to Table VI). All values are in kcal/mol.

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Table VIII.

Calculated atomic excitation energies compared to their experimental values (see footnote to Table VI). All values are in kcal/mol.

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Table IX.

Differences between second- and third-order DKH IPs, EAs, and excitation energies of this work calculated at the CCSD(T)/aug-cc-pwCVTZ-DK level of theory (calculated as DKH3—DKH2 with correlation of the electrons). All values are in kcal/mol.

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/content/aip/journal/jcp/130/16/10.1063/1.3119665
2009-04-23
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/16/10.1063/1.3119665
10.1063/1.3119665
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